4 papers
Synergistic approach to probing the dynamics and mechanics of patchy soft matter
Md Mozakker H. Shojib, Asier C. Monasterio, Emanuele Locatelli +3
Tailoring microscopic details to tune bulk rheology is a key paradigm in soft matter physics, yet the vast parameter space associated with constituent interactions precludes a full…
Hyper-Dimensional Fingerprints as Molecular Representations
Jonas Teufel, Luca Torresi, André Eberhard +1
Computational molecular representations underpin virtual screening, property prediction, and materials discovery. Conventional fingerprints are efficient and deterministic but lose…
Learning Potential Energy Surfaces of Hydrogen Atom Transfer Reactions in Peptides
Marlen Neubert, Patrick Reiser, Frauke Gräter +1
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely…
Discovering one molecule out of a million: inverse design of molecular hole transporting semiconductors tailored for perovskite solar cells
Jianchang Wu, Luca Torresi, ManMan Hu +17
The inverse design of tailored organic molecules for specific optoelectronic devices of high complexity holds an enormous potential, but has not yet been realized1,2. The complexit…